methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate

C29H32N6O5 — CID 45272213

IUPACmethyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C29H32N6O5/c1-29(2,27(37)40-5)25-21-9-7-6-8-19(21)16-33-35(25)23(36)11-10-18-12-17(14-22(38-3)24(18)39-4)13-20-15-32-28(31)34-26(20)30/h6-12,14-16,25H,13H2,1-5H3,(H4,30,31,32,34)/b11-10+
InChIKeySMPLMPJVQOYTOJ-ZHACJKMWSA-N
MW544.61 g/mol
LogP3.38
Rot. Bonds8

About methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate

methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate (PubChem CID 45272213) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate
PubChem CID45272213
Molecular FormulaC29H32N6O5
Molecular Weight544.61 g/mol
Exact Mass544.24
IUPAC Namemethyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIInChI=1S/C29H32N6O5/c1-29(2,27(37)40-5)25-21-9-7-6-8-19(21)16-33-35(25)23(36)11-10-18-12-17(14-22(38-3)24(18)39-4)13-20-15-32-28(31)34-26(20)30/h6-12,14-16,25H,13H2,1-5H3,(H4,30,31,32,34)/b11-10+
InChIKeySMPLMPJVQOYTOJ-ZHACJKMWSA-N
XLogP3.38
TPSA155.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate (CID 45272213) is methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate is COC(=O)C(C)(C)C1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC.
What is the InChIKey of methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate?
The InChIKey is SMPLMPJVQOYTOJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-29(2,27(37)40-5)25-21-9-7-6-8-19(21)16-33-35(25)23(36)11-10-18-12-17(14-22(38-3)24(18)39-4)13-20-15-32-28(31)34-26(20)30/h6-12,14-16,25H,13H2,1-5H3,(H4,30,31,32,34)/b11-10+.
What are the key properties of methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate?
methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate has a molecular weight of 544.61 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]prop-2-enoyl]-1H-phthalazin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 45272213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).